2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
Formula:C24H23N5OClF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide |
| MolecularFormula | C24H23N5OClF3S |
| Smiles | O=C(CSc1nnc(-c(cc2)ccc2Cl)n1C1CCCCC1)N/N=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C24H23ClF3N5OS/c25-18-12-10-16(11-13-18)22-31-32-23(33(22)19-7-2-1-3-8-19)35-15-21(34)30-29-14-17-6-4-5-9-20(17)24(26,27)28/h4-6,9-14,19H,1-3,7-8,15H2,(H,30,34) |
| InChIK | FHFKKKPCZYXPRD-UHFFFAOYSA-N |
| TotalMolweight | 521.994 |
| Molweight | 521.994 |
| MonoisotopicMass | 521.126391 |
| CLogP | 6.5003 |
| CLogS | -7.12 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 377.4 |
| Relative PSA | 0.2181 |
| PolarSurfaceArea | 97.47 |
| Druglikeness | -6.826 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide | 2 - 2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
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